tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C16H24ClN5O3 — CID 164925330

IUPACtert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(CCC(N)=O)c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24ClN5O3/c1-16(2,3)25-15(24)22-8-5-10-11(9-22)19-14(17)20-13(10)21(4)7-6-12(18)23/h5-9H2,1-4H3,(H2,18,23)
InChIKeyZMTNXGBYIRZHAT-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 164925330) has the molecular formula C16H24ClN5O3 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID164925330
Molecular FormulaC16H24ClN5O3
Molecular Weight369.85 g/mol
Exact Mass369.16
IUPAC Nametert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(CCC(N)=O)c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24ClN5O3/c1-16(2,3)25-15(24)22-8-5-10-11(9-22)19-14(17)20-13(10)21(4)7-6-12(18)23/h5-9H2,1-4H3,(H2,18,23)
InChIKeyZMTNXGBYIRZHAT-UHFFFAOYSA-N
XLogP1.73
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239147
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142595115
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146409424
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 2-chloro-4-[(2S)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174224076
tert-butyl 2-chloro-4-(1H-isoindol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 158166105
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 164925330) is tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN(CCC(N)=O)c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ZMTNXGBYIRZHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O3/c1-16(2,3)25-15(24)22-8-5-10-11(9-22)19-14(17)20-13(10)21(4)7-6-12(18)23/h5-9H2,1-4H3,(H2,18,23).
What are the key properties of tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 164925330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).